2-{4-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 357495
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: N1(C(=O)C2CCN(CC(=O)N)CC2)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)C1CCN(CC1)CC(=O)N)CC1CC1
• InChI: InChI=1S/C18H31N3O3/c19-16(23)11-20-8-4-15(5-9-20)17(24)21-7-1-6-18(12-21,13-22)10-14-2-3-14/h14-15,22H,1-13H2,(H2,19,23)
• InChIKey: JCTUYABFROBYKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{4-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(4-{[3-(cyclopropylmethyl)-3-(hydroxymethyl)-1-piperidinyl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.019292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1310399
• LogD (pH = 7.4): -0.62449235
• Log P: -0.4002705
• 摩尔折射率: 92.6272 cm^3
• 极化性: 36.27835 Å^3
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.18
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 6